# NDI cryst optimized by PBE-D3paw600, orbs=[[1],[2]]
data_nolabel
_cell_length_a                   7.62849644
_cell_length_b                   8.19929213
_cell_length_c                   9.00974155
_cell_angle_alpha                89.639483
_cell_angle_beta                 71.5656879
_cell_angle_gamma                79.5833588
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   P-1
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 N    -.38509170   .27684388  -.04385988
 C    -.35470906   .11575194  -.10659272
 C    -.27834948   .33971201   .03207020
 C    -.19541061  -.00227040  -.08336422
 C    -.11357019   .22382002   .04728322
 C    -.15858082  -.16745002  -.13648550
 C    -.07860545   .05596334  -.00879789
 C     .00500313   .27837204   .11723153
 C    -.00500313  -.27837204  -.11723153
 C     .07860545  -.05596334   .00879789
 C     .15858082   .16745002   .13648550
 C     .11357019  -.22382002  -.04728322
 C     .19541061   .00227040   .08336422
 C     .27834948  -.33971201  -.03207020
 C     .35470906  -.11575194   .10659272
 N     .38509170  -.27684388   .04385988
 O    -.45672199   .07822812  -.17836457
 O    -.32035411   .48690350   .08330186
 O     .32035411  -.48690350  -.08330186
 O     .45672199  -.07822812   .17836457
 H    -.24814217  -.21094460  -.19468470
 H    -.02247333   .40738880   .15941974
 H     .02247333  -.40738880  -.15941974
 H     .24814217   .21094460   .19468470
 H    -.49788693   .36084204  -.05908616
 H     .49788693  -.36084204   .05908616
 N    -.29212564   .39070419   .54897860
 C    -.33701482   .26704500   .47271056
 C    -.14351075   .37683094   .60869706
 C    -.21585577   .10118886   .45418513
 C    -.01745092   .21265959   .58420791
 C    -.25471985  -.03122978   .38253658
 C    -.05908218   .07951732   .50971536
 C     .13803807   .18824269   .63618672
 C    -.13803807  -.18824269   .36381328
 C     .05908218  -.07951732   .49028464
 C     .25471985   .03122978   .61746342
 C     .01745092  -.21265959   .41579209
 C     .21585577  -.10118886   .54581487
 C     .14351075  -.37683094   .39130294
 C     .33701482  -.26704500   .52728944
 N     .29212564  -.39070419   .45102140
 O    -.47327262   .29624350   .42267899
 O    -.12340278   .49702516   .67930766
 O     .12340278  -.49702516   .32069234
 O     .47327262  -.29624350   .57732101
 H    -.37500389  -.01207890   .33967781
 H     .16782976   .29203890   .69300325
 H    -.16782976  -.29203890   .30699675
 H     .37500389   .01207890   .66032219
 H    -.37948681   .50737827   .56395328
 H     .37948681  -.50737827   .43604672
